| 53 |
|
#include "math/Vector3.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 56 |
< |
#include "UseTheForce/Darkside/fElectrostaticSummationMethod.h" |
| 56 |
> |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 57 |
|
#include "UseTheForce/doForces_interface.h" |
| 58 |
+ |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 59 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 60 |
|
#include "utils/MemoryUtils.hpp" |
| 61 |
|
#include "utils/simError.h" |
| 523 |
|
int useElectrostatics = 0; |
| 524 |
|
//usePBC and useRF are from simParams |
| 525 |
|
int usePBC = simParams_->getPBC(); |
| 526 |
+ |
int useRF; |
| 527 |
+ |
|
| 528 |
+ |
// set the useRF logical |
| 529 |
+ |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 530 |
+ |
if (myMethod == "REACTION_FIELD") |
| 531 |
+ |
useRF = 1; |
| 532 |
+ |
else |
| 533 |
+ |
useRF = 0; |
| 534 |
|
|
| 535 |
|
//loop over all of the atom types |
| 536 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 592 |
|
|
| 593 |
|
temp = useFLARB; |
| 594 |
|
MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 595 |
+ |
|
| 596 |
+ |
temp = useRF; |
| 597 |
+ |
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 598 |
|
|
| 599 |
|
#endif |
| 600 |
|
|
| 610 |
|
fInfo_.SIM_uses_EAM = useEAM; |
| 611 |
|
fInfo_.SIM_uses_Shapes = useShape; |
| 612 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 613 |
+ |
fInfo_.SIM_uses_RF = useRF; |
| 614 |
|
|
| 615 |
< |
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
| 615 |
> |
if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
| 616 |
|
|
| 617 |
|
if (simParams_->haveDielectric()) { |
| 618 |
|
fInfo_.dielect = simParams_->getDielectric(); |
| 869 |
|
} |
| 870 |
|
} |
| 871 |
|
} |
| 872 |
+ |
|
| 873 |
+ |
|
| 874 |
+ |
if (simParams_->haveSkinThickness()) { |
| 875 |
+ |
double skinThickness = simParams_->getSkinThickness(); |
| 876 |
+ |
} |
| 877 |
+ |
|
| 878 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
| 879 |
+ |
// also send cutoff notification to electrostatics |
| 880 |
+ |
setElectrostaticCutoffRadius(&rcut_); |
| 881 |
|
} |
| 882 |
|
|
| 883 |
|
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
| 885 |
|
int errorOut; |
| 886 |
|
int esm = NONE; |
| 887 |
|
double alphaVal; |
| 888 |
+ |
double dielectric; |
| 889 |
|
|
| 890 |
|
errorOut = isError; |
| 891 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 892 |
+ |
dielectric = simParams_->getDielectric(); |
| 893 |
|
|
| 894 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 895 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 904 |
|
if (!simParams_->haveDampingAlpha()) { |
| 905 |
|
//throw error |
| 906 |
|
sprintf( painCave.errMsg, |
| 907 |
< |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", simParams_->getDampingAlpha()); |
| 907 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal); |
| 908 |
|
painCave.isFatal = 0; |
| 909 |
|
simError(); |
| 910 |
|
} |
| 887 |
– |
alphaVal = simParams_->getDampingAlpha(); |
| 911 |
|
} else { |
| 912 |
|
if (myMethod == "REACTION_FIELD") { |
| 913 |
|
esm = REACTION_FIELD; |
| 922 |
|
} |
| 923 |
|
} |
| 924 |
|
} |
| 925 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); |
| 925 |
> |
// let's pass some summation method variables to fortran |
| 926 |
> |
setElectrostaticSummationMethod( &esm ); |
| 927 |
> |
setDampedWolfAlpha( &alphaVal ); |
| 928 |
> |
setReactionFieldDielectric( &dielectric ); |
| 929 |
> |
initFortranFF( &esm, &errorOut ); |
| 930 |
|
} |
| 931 |
|
|
| 932 |
|
void SimInfo::addProperty(GenericData* genData) { |
